Info
| ID | 4980 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 3 |
| Donor atoms | {"N": 6} |
| Abbreviation | Ir3 |
| SMILES | CCN(CC)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.CCN(CC)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.C[N+](C)(C)Cc1ccc(-c2ccc(C[N+](C)(C)C)cn2)nc1 |
TUCAN
C58H62IrN8O4S2/(1-101)(2-93)(3-85)(4-65)(5-65)(6-69)(7-93)(8-93)(9-84)(10-65)(11-105)(12-76)(13-99)(14-101)(15-94)(16-94)(17-94)(18-75)(19-63)(20-102)(21-63)(22-79)(23-95)(24-66)(25-66)(26-80)(27-95)(28-95)(29-70)(30-66)(31-105)(32-104)(33-100)(34-96)(35-96)(36-96)(37-97)(38-83)(39-102)(40-63)(41-97)(42-106)(43-71)(44-97)(45-98)(46-86)(47-106)(48-104)(49-98)(50-98)(51-77)(52-81)(53-82)(54-74)(55-78)(56-72)(57-73)(58-64)(59-64)(60-64)(61-103)(62-103)(63-102)(64-103)(65-105)(66-106)(67-88)(67-89)(68-90)(68-91)(69-76)(69-110)(70-71)(70-84)(71-107)(72-73)(72-89)(73-109)(74-78)(74-82)(75-112)(75-113)(76-87)(77-109)(77-114)(78-108)(79-80)(79-92)(80-111)(81-82)(81-117)(83-84)(83-118)(85-86)(85-112)(86-91)(87-99)(87-101)(88-116)(88-119)(89-114)(90-115)(90-120)(91-113)(92-100)(92-104)(93-123)(94-123)(95-123)(96-124)(97-124)(98-124)(99-125)(100-128)(101-123)(102-121)(103-121)(104-124)(105-122)(106-122)(107-118)(107-126)(108-117)(108-127)(109-121)(110-111)(110-125)(111-128)(112-122)(113-131)(114-132)(115-130)(115-131)(116-129)(116-132)(117-134)(118-133)(119-127)(119-134)(120-126)(120-133)(125-135)(126-135)(127-135)(128-135)(132-135)(134-135)
Measurements (10)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| HepG2-SR | 64 | 0.37 | 10.1002/ange.202015671 | 2021 |
| HEK293T | 66 | — | 10.1002/ange.202015671 | 2021 |
| NP69 | 1.2e+02 | — | 10.1002/ange.202015671 | 2021 |
| CNE-2Z | — | 2.2 | 10.1002/ange.202015671 | 2021 |
| A549 | — | 5.4 | 10.1002/ange.202015671 | 2021 |
| A549cisR | — | 1.6 | 10.1002/ange.202015671 | 2021 |
| HepG2 | — | 4.9 | 10.1002/ange.202015671 | 2021 |
| CT-26 | — | 2.6 | 10.1002/ange.202015671 | 2021 |
| HepG2 | — | 8.1 | 10.1002/ange.202015671 | 2021 |
| LO2 | — | — | 10.1002/ange.202015671 | 2021 |
Source-assisted 2D generator
Builds the drawing from source ligand graphs and explicit donor metadata, then uses Metal2D only for layout. Publication output uses black bonds without arrows or colour highlighting; validated octahedral enantiomers are encoded directly with solid and hashed wedge bonds.
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